N-ethyl-1-(4-methoxy-3,5-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-amine

C16H27NO3S — CID 83045309

IUPACN-ethyl-1-(4-methoxy-3,5-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCCNC(c1cc(C)c(OC)c(C)c1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C16H27NO3S/c1-8-17-15(16(4,5)21(7,18)19)13-9-11(2)14(20-6)12(3)10-13/h9-10,15,17H,8H2,1-7H3
InChIKeyIJKKUDYDCGKYKY-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.79
Rot. Bonds6

About N-ethyl-1-(4-methoxy-3,5-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-amine

N-ethyl-1-(4-methoxy-3,5-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 83045309) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is N-ethyl-1-(4-methoxy-3,5-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(4-methoxy-3,5-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID83045309
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC NameN-ethyl-1-(4-methoxy-3,5-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCCNC(c1cc(C)c(OC)c(C)c1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C16H27NO3S/c1-8-17-15(16(4,5)21(7,18)19)13-9-11(2)14(20-6)12(3)10-13/h9-10,15,17H,8H2,1-7H3
InChIKeyIJKKUDYDCGKYKY-UHFFFAOYSA-N
XLogP2.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)ethanamine
CID 83057070
N-ethyl-1-(4-methoxy-3,5-dimethylphenyl)-3,3-dimethylbutan-1-amine
CID 83057067
1-(4-methoxy-3,5-dimethylphenyl)-N,2,2-trimethylbutan-1-amine
CID 83056918
N-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 115850631
1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine
CID 81045137
N-ethyl-2-methyl-2-methylsulfonyl-1-pyridin-3-ylpropan-1-amine
CID 115799186
2-methyl-2-methylsulfonyl-1-(5-methylthiophen-3-yl)-N-propylpropan-1-amine
CID 104991160
[1-(2-methoxy-3,4-dimethylphenyl)-2-methyl-2-methylsulfonylpropyl]hydrazine
CID 103436398
N-ethyl-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 66204962
1-(2-ethoxyphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine
CID 115853596
1-(5-chloro-4-methylthiophen-2-yl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine
CID 102764212
[1-(4-methoxy-2,5-dimethylphenyl)-2-methyl-2-methylsulfonylpropyl]hydrazine
CID 105333051

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-methoxy-3,5-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of N-ethyl-1-(4-methoxy-3,5-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-amine (CID 83045309) is N-ethyl-1-(4-methoxy-3,5-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-ethyl-1-(4-methoxy-3,5-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for N-ethyl-1-(4-methoxy-3,5-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-amine is CCNC(c1cc(C)c(OC)c(C)c1)C(C)(C)S(C)(=O)=O.
What is the InChIKey of N-ethyl-1-(4-methoxy-3,5-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is IJKKUDYDCGKYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-8-17-15(16(4,5)21(7,18)19)13-9-11(2)14(20-6)12(3)10-13/h9-10,15,17H,8H2,1-7H3.
What are the key properties of N-ethyl-1-(4-methoxy-3,5-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-amine?
N-ethyl-1-(4-methoxy-3,5-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 313.46 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-methoxy-3,5-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 83045309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).